Abstract
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•This paper examined the adsorption of NR, MO, and MB onto BC3Ns via the first-principle DFT.•The BC3Ns would most effectively adsorb MO molecules.•The electrophilicity and molecule charge of MO (anionic dye) explained its more effective adsorption.•The BC3Ns is a more promising absorber of anionic dyes.
This paper applies the density functional theory to investigate the adsorption of neutral red (NR, neutral), methyl orange (MO, anionic), and methylene blue (MB, cationic) dyes onto hexagonal boron carbide nanosheets (BC3Ns). To that end, charge accumulation was analyzed using electrostatic potential maps. The analysis indicated that charge accumulation increased by adsorption, and the MO-BC3Ns complex had the maximum charge accumulation. The density of state analysis was conducted to examine the electronic properties of the bare dyes and complexes. The pre- and post-adsorption electronic properties of the complexes were evaluated through the LUMO-HOMO energy gap. The adsorption energy was examined to evaluate the feasibility of the adsorption of MB, MO, and NR onto BC3Ns. It was found that MB adsorption had an energy of −115 kJ/mol, while that of NR was −152 kJ/mol. However, MO had a larger adsorption energy (i.e., −295 kJ/mol). To analyze the interactions between the dyes and BC3Ns, the probable interaction mechanisms were studied. It was found that MO underwent much more effective adsorption than MB and NR onto BC3Ns.